(2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol

C30H36ClF2N5O2 — CID 42601522

IUPAC(2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)Nc1ccnc(Cl)n1)CC1(CCC1)O2
InChIInChI=1S/C30H36ClF2N5O2/c1-29(2,3)14-19-11-22-24(15-30(6-4-7-30)40-27(22)36-16-19)35-17-25(39)23(37-26-5-8-34-28(31)38-26)12-18-9-20(32)13-21(33)10-18/h5,8-11,13,16,23-25,35,39H,4,6-7,12,14-15,17H2,1-3H3,(H,34,37,38)/t23-,24-,25+/m0/s1
InChIKeyDXZCUKDJLGMTKV-CCDWMCETSA-N
MW572.10 g/mol
LogP5.81
Rot. Bonds9

About (2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol

(2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol (PubChem CID 42601522) has the molecular formula C30H36ClF2N5O2 and a molecular weight of 572.10 g/mol. Its IUPAC name is (2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol
PubChem CID42601522
Molecular FormulaC30H36ClF2N5O2
Molecular Weight572.10 g/mol
Exact Mass571.25
IUPAC Name(2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol
SMILESCC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)Nc1ccnc(Cl)n1)CC1(CCC1)O2
InChIInChI=1S/C30H36ClF2N5O2/c1-29(2,3)14-19-11-22-24(15-30(6-4-7-30)40-27(22)36-16-19)35-17-25(39)23(37-26-5-8-34-28(31)38-26)12-18-9-20(32)13-21(33)10-18/h5,8-11,13,16,23-25,35,39H,4,6-7,12,14-15,17H2,1-3H3,(H,34,37,38)/t23-,24-,25+/m0/s1
InChIKeyDXZCUKDJLGMTKV-CCDWMCETSA-N
XLogP5.81
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.10
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol?
The IUPAC name of (2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol (CID 42601522) is (2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol.
What is the SMILES notation for (2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol?
The canonical SMILES for (2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol is CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)Nc1ccnc(Cl)n1)CC1(CCC1)O2.
What is the InChIKey of (2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol?
The InChIKey is DXZCUKDJLGMTKV-CCDWMCETSA-N. The full InChI is InChI=1S/C30H36ClF2N5O2/c1-29(2,3)14-19-11-22-24(15-30(6-4-7-30)40-27(22)36-16-19)35-17-25(39)23(37-26-5-8-34-28(31)38-26)12-18-9-20(32)13-21(33)10-18/h5,8-11,13,16,23-25,35,39H,4,6-7,12,14-15,17H2,1-3H3,(H,34,37,38)/t23-,24-,25+/m0/s1.
What are the key properties of (2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol?
(2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol has a molecular weight of 572.10 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-ol is sourced from PubChem (CID 42601522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).