N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C18H21N7O4 — CID 137449833

IUPACN-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccnc2OC)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12
InChIInChI=1S/C18H21N7O4/c1-19-15-6-14(22-11-4-3-5-20-18(11)28-2)24-16-10(7-21-25(15)16)17(27)23-12-8-29-9-13(12)26/h3-7,12-13,19,26H,8-9H2,1-2H3,(H,22,24)(H,23,27)/t12-,13+/m0/s1
InChIKeyMSPIJPMYXWMICR-QWHCGFSZSA-N
MW399.41 g/mol
LogP0.41
Rot. Bonds6

About N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449833) has the molecular formula C18H21N7O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449833
Molecular FormulaC18H21N7O4
Molecular Weight399.41 g/mol
Exact Mass399.17
IUPAC NameN-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(Nc2cccnc2OC)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12
InChIInChI=1S/C18H21N7O4/c1-19-15-6-14(22-11-4-3-5-20-18(11)28-2)24-16-10(7-21-25(15)16)17(27)23-12-8-29-9-13(12)26/h3-7,12-13,19,26H,8-9H2,1-2H3,(H,22,24)(H,23,27)/t12-,13+/m0/s1
InChIKeyMSPIJPMYXWMICR-QWHCGFSZSA-N
XLogP0.41
TPSA134.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449833) is N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(Nc2cccnc2OC)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12.
What is the InChIKey of N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MSPIJPMYXWMICR-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H21N7O4/c1-19-15-6-14(22-11-4-3-5-20-18(11)28-2)24-16-10(7-21-25(15)16)17(27)23-12-8-29-9-13(12)26/h3-7,12-13,19,26H,8-9H2,1-2H3,(H,22,24)(H,23,27)/t12-,13+/m0/s1.
What are the key properties of N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxyoxolan-3-yl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).