(1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol

C25H34F3N5O3S — CID 144529133

IUPAC(1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol
SMILESCCCSc1nc(CCCC[C@]2(O)C[C@H](F)[C@H](O)[C@H]2O)c(NN)c(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C25H34F3N5O3S/c1-2-9-37-24-31-18(5-3-4-8-25(36)12-17(28)21(34)22(25)35)20(33-29)23(32-24)30-19-11-14(19)13-6-7-15(26)16(27)10-13/h6-7,10,14,17,19,21-22,33-36H,2-5,8-9,11-12,29H2,1H3,(H,30,31,32)/t14-,17-,19+,21-,22+,25-/m0/s1
InChIKeyPXCWLRHBFDLIJK-JBZGQKCOSA-N
MW541.64 g/mol
LogP3.42
Rot. Bonds12

About (1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol

(1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol (PubChem CID 144529133) has the molecular formula C25H34F3N5O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is (1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol
PubChem CID144529133
Molecular FormulaC25H34F3N5O3S
Molecular Weight541.64 g/mol
Exact Mass541.23
IUPAC Name(1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol
SMILESCCCSc1nc(CCCC[C@]2(O)C[C@H](F)[C@H](O)[C@H]2O)c(NN)c(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C25H34F3N5O3S/c1-2-9-37-24-31-18(5-3-4-8-25(36)12-17(28)21(34)22(25)35)20(33-29)23(32-24)30-19-11-14(19)13-6-7-15(26)16(27)10-13/h6-7,10,14,17,19,21-22,33-36H,2-5,8-9,11-12,29H2,1H3,(H,30,31,32)/t14-,17-,19+,21-,22+,25-/m0/s1
InChIKeyPXCWLRHBFDLIJK-JBZGQKCOSA-N
XLogP3.42
TPSA136.55 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 53.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4E)-9-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]-3-(2-hydroxyethoxy)-4-(2-hydroxypropan-2-yloxymethylidene)nonan-2-ol
CID 144529223
cis-(1R,2S)-4-[4-[5-diazenyl-6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]butyl]-2-fluorocyclopentan-1-ol
CID 144529015
3-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-4,5-dimethylidenecyclopentane-1,2-diol
CID 123245173
6-[3-[5-diazenyl-6-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-2-propylsulfanylpyrimidin-4-yl]propyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-4,5-diol
CID 123171800
4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 175726707
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-3-methyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-amine
CID 162667230
(1R,2S,3R,4S)-4-[5-butylsulfanyl-7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2,3-triol
CID 68715498
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-9-ethenyl-2-propylsulfanylpurin-6-amine
CID 155712381
cis-(1S,2S)-3-(2,2-difluoroethoxy)-5-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclopentane-1,2-diol
CID 144529088
3-[5-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl]-5-[2-(2-hydroxyethoxy)ethoxy]cyclopentane-1,2-diol
CID 123619918
(1R,2R,3S,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 151310992
4-N-[(1R)-2-(3,4-difluorophenyl)cyclopropyl]-5-methanimidoyl-6-N-methyl-2-propylsulfanylpyrimidine-4,6-diamine
CID 139423325

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol?
The IUPAC name of (1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol (CID 144529133) is (1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol.
What is the SMILES notation for (1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol?
The canonical SMILES for (1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol is CCCSc1nc(CCCC[C@]2(O)C[C@H](F)[C@H](O)[C@H]2O)c(NN)c(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1.
What is the InChIKey of (1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol?
The InChIKey is PXCWLRHBFDLIJK-JBZGQKCOSA-N. The full InChI is InChI=1S/C25H34F3N5O3S/c1-2-9-37-24-31-18(5-3-4-8-25(36)12-17(28)21(34)22(25)35)20(33-29)23(32-24)30-19-11-14(19)13-6-7-15(26)16(27)10-13/h6-7,10,14,17,19,21-22,33-36H,2-5,8-9,11-12,29H2,1H3,(H,30,31,32)/t14-,17-,19+,21-,22+,25-/m0/s1.
What are the key properties of (1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol?
(1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol has a molecular weight of 541.64 g/mol, XLogP of 3.42, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-1-[4-[6-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-hydrazinyl-2-propylsulfanylpyrimidin-4-yl]butyl]-4-fluorocyclopentane-1,2,3-triol is sourced from PubChem (CID 144529133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).