5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H29N7O4 — CID 146559931

IUPAC5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3CCOC[C@@H]3O)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C25H29N7O4/c1-26-22-10-18(29-24-15(11-28-32(22)24)25(34)30-17-5-6-21(17)35-2)16-12-31(19-7-9-36-13-20(19)33)23-14(16)4-3-8-27-23/h3-4,8,10-12,17,19-21,26,33H,5-7,9,13H2,1-2H3,(H,30,34)/t17-,19-,20-,21-/m0/s1
InChIKeyFIVUJYBWWIIARS-VMXMFDLUSA-N
MW491.55 g/mol
LogP2.02
Rot. Bonds6

About 5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146559931) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146559931
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3CCOC[C@@H]3O)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C25H29N7O4/c1-26-22-10-18(29-24-15(11-28-32(22)24)25(34)30-17-5-6-21(17)35-2)16-12-31(19-7-9-36-13-20(19)33)23-14(16)4-3-8-27-23/h3-4,8,10-12,17,19-21,26,33H,5-7,9,13H2,1-2H3,(H,30,34)/t17-,19-,20-,21-/m0/s1
InChIKeyFIVUJYBWWIIARS-VMXMFDLUSA-N
XLogP2.02
TPSA127.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-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-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146559931) is 5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@H]3CCOC[C@@H]3O)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12.
What is the InChIKey of 5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is FIVUJYBWWIIARS-VMXMFDLUSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-26-22-10-18(29-24-15(11-28-32(22)24)25(34)30-17-5-6-21(17)35-2)16-12-31(19-7-9-36-13-20(19)33)23-14(16)4-3-8-27-23/h3-4,8,10-12,17,19-21,26,33H,5-7,9,13H2,1-2H3,(H,30,34)/t17-,19-,20-,21-/m0/s1.
What are the key properties of 5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 491.55 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3R,4S)-3-hydroxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146559931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).