(2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide

C26H29BrFN7O3 — CID 70216256

IUPAC(2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide
SMILESCC(NCC1(CN(C)C(=O)[C@H](O)CO)CC1)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N)c1Br
InChIInChI=1S/C26H29BrFN7O3/c1-14(31-12-26(5-6-26)13-34(2)25(38)20(37)11-36)22-21(27)23(29)35-24(33-22)18(10-32-35)16-7-15-8-17(28)3-4-19(15)30-9-16/h3-4,7-10,14,20,31,36-37H,5-6,11-13,29H2,1-2H3/t14?,20-/m1/s1
InChIKeyNNQKQCRRLSDWBK-YBMSBYLISA-N
MW586.47 g/mol
LogP2.67
Rot. Bonds9

About (2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide

(2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide (PubChem CID 70216256) has the molecular formula C26H29BrFN7O3 and a molecular weight of 586.47 g/mol. Its IUPAC name is (2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide
PubChem CID70216256
Molecular FormulaC26H29BrFN7O3
Molecular Weight586.47 g/mol
Exact Mass585.15
IUPAC Name(2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide
SMILESCC(NCC1(CN(C)C(=O)[C@H](O)CO)CC1)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N)c1Br
InChIInChI=1S/C26H29BrFN7O3/c1-14(31-12-26(5-6-26)13-34(2)25(38)20(37)11-36)22-21(27)23(29)35-24(33-22)18(10-32-35)16-7-15-8-17(28)3-4-19(15)30-9-16/h3-4,7-10,14,20,31,36-37H,5-6,11-13,29H2,1-2H3/t14?,20-/m1/s1
InChIKeyNNQKQCRRLSDWBK-YBMSBYLISA-N
XLogP2.67
TPSA141.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.47
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[7-fluoro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone
CID 49818788
1-[4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]propan-1-one
CID 49818943
cyclopropyl-[4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]methanone
CID 49818945
1-[4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 49819098
N-[(3S)-1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 49820093
1-[4-[5,7-difluoro-3-[(1S)-1-(pyrazolo[1,5-a]pyrimidin-7-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]ethanone
CID 49820862
8-Amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10-pentaen-12-one
CID 56953040
8-Amino-4-(6-fluoroquinolin-3-yl)-13-[1-(2-hydroxyacetyl)piperidin-4-yl]-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-12-one
CID 56953140
1-[4-[2-Amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone
CID 56960963
6-bromo-3-(6-fluoroquinolin-3-yl)-5-(1-(tetrahydro-2H-pyran-4-ylamino)ethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 66738527
1-[4-[[7-Amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidin-1-yl]-2-methoxypropan-1-one
CID 66739961
1-[4-[[7-Amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-methoxypropan-1-one
CID 66739962

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide?
The IUPAC name of (2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide (CID 70216256) is (2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide.
What is the SMILES notation for (2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide?
The canonical SMILES for (2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide is CC(NCC1(CN(C)C(=O)[C@H](O)CO)CC1)c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N)c1Br.
What is the InChIKey of (2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide?
The InChIKey is NNQKQCRRLSDWBK-YBMSBYLISA-N. The full InChI is InChI=1S/C26H29BrFN7O3/c1-14(31-12-26(5-6-26)13-34(2)25(38)20(37)11-36)22-21(27)23(29)35-24(33-22)18(10-32-35)16-7-15-8-17(28)3-4-19(15)30-9-16/h3-4,7-10,14,20,31,36-37H,5-6,11-13,29H2,1-2H3/t14?,20-/m1/s1.
What are the key properties of (2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide?
(2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide has a molecular weight of 586.47 g/mol, XLogP of 2.67, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[1-[[1-[7-amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethylamino]methyl]cyclopropyl]methyl]-2,3-dihydroxy-N-methylpropanamide is sourced from PubChem (CID 70216256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).