7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H33N7O4 — CID 146560568

IUPAC7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCO[C@H]1COCC1n1cccc2c(-c3cc(N(C)Cc4ccccc4)n4ncc(C(=O)NC5CC[C@@H]5O)c4n3)cnc1-2
InChIInChI=1S/C31H33N7O4/c1-36(16-19-7-4-3-5-8-19)28-13-24(34-30-22(15-33-38(28)30)31(40)35-23-10-11-26(23)39)21-14-32-29-20(21)9-6-12-37(29)25-17-42-18-27(25)41-2/h3-9,12-15,23,25-27,39H,10-11,16-18H2,1-2H3,(H,35,40)/t23?,25?,26-,27-/m0/s1
InChIKeyYIMORMPALCWBFV-JCRMAMAHSA-N
MW567.65 g/mol
LogP3.17
Rot. Bonds8

About 7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146560568) has the molecular formula C31H33N7O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146560568
Molecular FormulaC31H33N7O4
Molecular Weight567.65 g/mol
Exact Mass567.26
IUPAC Name7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCO[C@H]1COCC1n1cccc2c(-c3cc(N(C)Cc4ccccc4)n4ncc(C(=O)NC5CC[C@@H]5O)c4n3)cnc1-2
InChIInChI=1S/C31H33N7O4/c1-36(16-19-7-4-3-5-8-19)28-13-24(34-30-22(15-33-38(28)30)31(40)35-23-10-11-26(23)39)21-14-32-29-20(21)9-6-12-37(29)25-17-42-18-27(25)41-2/h3-9,12-15,23,25-27,39H,10-11,16-18H2,1-2H3,(H,35,40)/t23?,25?,26-,27-/m0/s1
InChIKeyYIMORMPALCWBFV-JCRMAMAHSA-N
XLogP3.17
TPSA119.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146560568) is 7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CO[C@H]1COCC1n1cccc2c(-c3cc(N(C)Cc4ccccc4)n4ncc(C(=O)NC5CC[C@@H]5O)c4n3)cnc1-2.
What is the InChIKey of 7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YIMORMPALCWBFV-JCRMAMAHSA-N. The full InChI is InChI=1S/C31H33N7O4/c1-36(16-19-7-4-3-5-8-19)28-13-24(34-30-22(15-33-38(28)30)31(40)35-23-10-11-26(23)39)21-14-32-29-20(21)9-6-12-37(29)25-17-42-18-27(25)41-2/h3-9,12-15,23,25-27,39H,10-11,16-18H2,1-2H3,(H,35,40)/t23?,25?,26-,27-/m0/s1.
What are the key properties of 7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 567.65 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-N-[(2S)-2-hydroxycyclobutyl]-5-[7-[(4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146560568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).