tert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate

C30H37N9O3 — CID 59173259

IUPACtert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate
SMILESCc1cc(Nc2cc(NC(=O)OC(C)(C)C)ccc2C)n(-c2cc(Nc3ccc(CN4CCOCC4)cn3)ncn2)n1
InChIInChI=1S/C30H37N9O3/c1-20-6-8-23(34-29(40)42-30(3,4)5)15-24(20)35-28-14-21(2)37-39(28)27-16-26(32-19-33-27)36-25-9-7-22(17-31-25)18-38-10-12-41-13-11-38/h6-9,14-17,19,35H,10-13,18H2,1-5H3,(H,34,40)(H,31,32,33,36)
InChIKeyPRGTZQLPWWVOQF-UHFFFAOYSA-N
MW571.69 g/mol
LogP5.34
Rot. Bonds8

About tert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate

tert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate (PubChem CID 59173259) has the molecular formula C30H37N9O3 and a molecular weight of 571.69 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate
PubChem CID59173259
Molecular FormulaC30H37N9O3
Molecular Weight571.69 g/mol
Exact Mass571.30
IUPAC Nametert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate
SMILESCc1cc(Nc2cc(NC(=O)OC(C)(C)C)ccc2C)n(-c2cc(Nc3ccc(CN4CCOCC4)cn3)ncn2)n1
InChIInChI=1S/C30H37N9O3/c1-20-6-8-23(34-29(40)42-30(3,4)5)15-24(20)35-28-14-21(2)37-39(28)27-16-26(32-19-33-27)36-25-9-7-22(17-31-25)18-38-10-12-41-13-11-38/h6-9,14-17,19,35H,10-13,18H2,1-5H3,(H,34,40)(H,31,32,33,36)
InChIKeyPRGTZQLPWWVOQF-UHFFFAOYSA-N
XLogP5.34
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate (CID 59173259) is tert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate is Cc1cc(Nc2cc(NC(=O)OC(C)(C)C)ccc2C)n(-c2cc(Nc3ccc(CN4CCOCC4)cn3)ncn2)n1.
What is the InChIKey of tert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate?
The InChIKey is PRGTZQLPWWVOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O3/c1-20-6-8-23(34-29(40)42-30(3,4)5)15-24(20)35-28-14-21(2)37-39(28)27-16-26(32-19-33-27)36-25-9-7-22(17-31-25)18-38-10-12-41-13-11-38/h6-9,14-17,19,35H,10-13,18H2,1-5H3,(H,34,40)(H,31,32,33,36).
What are the key properties of tert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate?
tert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate has a molecular weight of 571.69 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-3-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]carbamate is sourced from PubChem (CID 59173259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).