tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C56H74N14O10 — CID 137450975

IUPACtert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCNc1cc(Nc2cccn(C3CCOCC3CCCCO[C@@H]3CCC(NC(=O)c4cnn5c(N(C)C(=O)OC(C)(C)C)cc(Nc6cccn(C7CCOCC7)c6=O)nc45)C3)c2=O)nc2c(C(=O)NC3CC[C@@H](OC)C3)cnn12
InChIInChI=1S/C56H74N14O10/c1-56(2,3)80-55(75)66(5)48-30-46(63-42-12-9-21-67(53(42)73)37-18-24-77-25-19-37)65-50-41(32-59-70(48)50)52(72)61-36-15-17-39(28-36)79-23-8-7-11-34-33-78-26-20-44(34)68-22-10-13-43(54(68)74)62-45-29-47(57-4)69-49(64-45)40(31-58-69)51(71)60-35-14-16-38(27-35)76-6/h9-10,12-13,21-22,29-32,34-39,44,57H,7-8,11,14-20,23-28,33H2,1-6H3,(H,60,71)(H,61,72)(H,62,64)(H,63,65)/t34?,35?,36?,38-,39-,44?/m1/s1
InChIKeyKBHFJTXJBUINFV-BCWLRYNDSA-N
MW1103.30 g/mol
LogP6.76
Rot. Bonds19

About tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137450975) has the molecular formula C56H74N14O10 and a molecular weight of 1103.30 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID137450975
Molecular FormulaC56H74N14O10
Molecular Weight1103.30 g/mol
Exact Mass1102.57
IUPAC Nametert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCNc1cc(Nc2cccn(C3CCOCC3CCCCO[C@@H]3CCC(NC(=O)c4cnn5c(N(C)C(=O)OC(C)(C)C)cc(Nc6cccn(C7CCOCC7)c6=O)nc45)C3)c2=O)nc2c(C(=O)NC3CC[C@@H](OC)C3)cnn12
InChIInChI=1S/C56H74N14O10/c1-56(2,3)80-55(75)66(5)48-30-46(63-42-12-9-21-67(53(42)73)37-18-24-77-25-19-37)65-50-41(32-59-70(48)50)52(72)61-36-15-17-39(28-36)79-23-8-7-11-34-33-78-26-20-44(34)68-22-10-13-43(54(68)74)62-45-29-47(57-4)69-49(64-45)40(31-58-69)51(71)60-35-14-16-38(27-35)76-6/h9-10,12-13,21-22,29-32,34-39,44,57H,7-8,11,14-20,23-28,33H2,1-6H3,(H,60,71)(H,61,72)(H,62,64)(H,63,65)/t34?,35?,36?,38-,39-,44?/m1/s1
InChIKeyKBHFJTXJBUINFV-BCWLRYNDSA-N
XLogP6.76
TPSA265.13 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.30
LogP ≤ 56.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137450975) is tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CNc1cc(Nc2cccn(C3CCOCC3CCCCO[C@@H]3CCC(NC(=O)c4cnn5c(N(C)C(=O)OC(C)(C)C)cc(Nc6cccn(C7CCOCC7)c6=O)nc45)C3)c2=O)nc2c(C(=O)NC3CC[C@@H](OC)C3)cnn12.
What is the InChIKey of tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is KBHFJTXJBUINFV-BCWLRYNDSA-N. The full InChI is InChI=1S/C56H74N14O10/c1-56(2,3)80-55(75)66(5)48-30-46(63-42-12-9-21-67(53(42)73)37-18-24-77-25-19-37)65-50-41(32-59-70(48)50)52(72)61-36-15-17-39(28-36)79-23-8-7-11-34-33-78-26-20-44(34)68-22-10-13-43(54(68)74)62-45-29-47(57-4)69-49(64-45)40(31-58-69)51(71)60-35-14-16-38(27-35)76-6/h9-10,12-13,21-22,29-32,34-39,44,57H,7-8,11,14-20,23-28,33H2,1-6H3,(H,60,71)(H,61,72)(H,62,64)(H,63,65)/t34?,35?,36?,38-,39-,44?/m1/s1.
What are the key properties of tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 1103.30 g/mol, XLogP of 6.76, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(3R)-3-[4-[4-[3-[[3-[[(3R)-3-methoxycyclopentyl]carbamoyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxo-1-pyridinyl]oxan-3-yl]butoxy]cyclopentyl]carbamoyl]-5-[[1-(oxan-4-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137450975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).