5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H35ClN14O5 — CID 137457549

IUPAC5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cc(Cl)c(CNc3cc(Nc4cccnc4OC(C)C)nc4c(C(N)=O)cnn34)nc2OC2CCOC2)nc2c(C(N)=O)cnn12
InChIInChI=1S/C33H35ClN14O5/c1-16(2)52-32-21(5-4-7-38-32)42-25-11-27(48-31(46-25)19(13-41-48)29(36)50)39-14-23-20(34)9-22(33(44-23)53-17-6-8-51-15-17)43-24-10-26(37-3)47-30(45-24)18(12-40-47)28(35)49/h4-5,7,9-13,16-17,37,39H,6,8,14-15H2,1-3H3,(H2,35,49)(H2,36,50)(H,42,46)(H,43,45)
InChIKeyZRSZFJKUEGFJGO-UHFFFAOYSA-N
MW743.19 g/mol
LogP3.51
Rot. Bonds14

About 5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137457549) has the molecular formula C33H35ClN14O5 and a molecular weight of 743.19 g/mol. Its IUPAC name is 5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137457549
Molecular FormulaC33H35ClN14O5
Molecular Weight743.19 g/mol
Exact Mass742.26
IUPAC Name5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cc(Cl)c(CNc3cc(Nc4cccnc4OC(C)C)nc4c(C(N)=O)cnn34)nc2OC2CCOC2)nc2c(C(N)=O)cnn12
InChIInChI=1S/C33H35ClN14O5/c1-16(2)52-32-21(5-4-7-38-32)42-25-11-27(48-31(46-25)19(13-41-48)29(36)50)39-14-23-20(34)9-22(33(44-23)53-17-6-8-51-15-17)43-24-10-26(37-3)47-30(45-24)18(12-40-47)28(35)49/h4-5,7,9-13,16-17,37,39H,6,8,14-15H2,1-3H3,(H2,35,49)(H2,36,50)(H,42,46)(H,43,45)
InChIKeyZRSZFJKUEGFJGO-UHFFFAOYSA-N
XLogP3.51
TPSA248.15 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.19
LogP ≤ 53.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137457549) is 5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cc(Cl)c(CNc3cc(Nc4cccnc4OC(C)C)nc4c(C(N)=O)cnn34)nc2OC2CCOC2)nc2c(C(N)=O)cnn12.
What is the InChIKey of 5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZRSZFJKUEGFJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN14O5/c1-16(2)52-32-21(5-4-7-38-32)42-25-11-27(48-31(46-25)19(13-41-48)29(36)50)39-14-23-20(34)9-22(33(44-23)53-17-6-8-51-15-17)43-24-10-26(37-3)47-30(45-24)18(12-40-47)28(35)49/h4-5,7,9-13,16-17,37,39H,6,8,14-15H2,1-3H3,(H2,35,49)(H2,36,50)(H,42,46)(H,43,45).
What are the key properties of 5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 743.19 g/mol, XLogP of 3.51, 14 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[[3-carbamoyl-5-[(2-propan-2-yloxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-5-chloro-2-(oxolan-3-yloxy)-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137457549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).