tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C23H29N9O3 — CID 137450477

IUPACtert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCOc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(-c3cn(C(C)C)nn3)c2n1
InChIInChI=1S/C23H29N9O3/c1-14(2)31-13-17(28-29-31)15-12-25-32-19(30(6)22(33)35-23(3,4)5)11-18(27-20(15)32)26-16-9-8-10-24-21(16)34-7/h8-14H,1-7H3,(H,26,27)
InChIKeyCNQUZTVZFBZXHJ-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137450477) has the molecular formula C23H29N9O3 and a molecular weight of 479.55 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID137450477
Molecular FormulaC23H29N9O3
Molecular Weight479.55 g/mol
Exact Mass479.24
IUPAC Nametert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCOc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(-c3cn(C(C)C)nn3)c2n1
InChIInChI=1S/C23H29N9O3/c1-14(2)31-13-17(28-29-31)15-12-25-32-19(30(6)22(33)35-23(3,4)5)11-18(27-20(15)32)26-16-9-8-10-24-21(16)34-7/h8-14H,1-7H3,(H,26,27)
InChIKeyCNQUZTVZFBZXHJ-UHFFFAOYSA-N
XLogP4.09
TPSA124.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137450477) is tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is COc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(-c3cn(C(C)C)nn3)c2n1.
What is the InChIKey of tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is CNQUZTVZFBZXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N9O3/c1-14(2)31-13-17(28-29-31)15-12-25-32-19(30(6)22(33)35-23(3,4)5)11-18(27-20(15)32)26-16-9-8-10-24-21(16)34-7/h8-14H,1-7H3,(H,26,27).
What are the key properties of tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 479.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-(1-propan-2-yltriazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137450477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).