4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C22H22N6O2 — CID 58009121

IUPAC4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(C(N)=O)c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C22H22N6O2/c1-11-4-3-5-13-8-16(28(14-6-7-14)22(30)17(11)13)12(2)27-21-18-15(19(23)29)9-24-20(18)25-10-26-21/h3-5,8-10,12,14H,6-7H2,1-2H3,(H2,23,29)(H2,24,25,26,27)/t12-/m0/s1
InChIKeyWKESEHZLEFTZOK-LBPRGKRZSA-N
MW402.46 g/mol
LogP3.19
Rot. Bonds5

About 4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 58009121) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID58009121
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(C(N)=O)c34)n(C3CC3)c(=O)c12
InChIInChI=1S/C22H22N6O2/c1-11-4-3-5-13-8-16(28(14-6-7-14)22(30)17(11)13)12(2)27-21-18-15(19(23)29)9-24-20(18)25-10-26-21/h3-5,8-10,12,14H,6-7H2,1-2H3,(H2,23,29)(H2,24,25,26,27)/t12-/m0/s1
InChIKeyWKESEHZLEFTZOK-LBPRGKRZSA-N
XLogP3.19
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 58009121) is 4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(C(N)=O)c34)n(C3CC3)c(=O)c12.
What is the InChIKey of 4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is WKESEHZLEFTZOK-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-11-4-3-5-13-8-16(28(14-6-7-14)22(30)17(11)13)12(2)27-21-18-15(19(23)29)9-24-20(18)25-10-26-21/h3-5,8-10,12,14H,6-7H2,1-2H3,(H2,23,29)(H2,24,25,26,27)/t12-/m0/s1.
What are the key properties of 4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 58009121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).