tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate

C29H39F2N5O5S — CID 71515999

IUPACtert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate
SMILESCCCSc1nc(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)c(N)c(N(C(=O)OC(C)(C)C)[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C29H39F2N5O5S/c1-7-10-42-26-34-24(33-18-13-20(37)23-22(18)39-29(5,6)40-23)21(32)25(35-26)36(27(38)41-28(2,3)4)19-12-15(19)14-8-9-16(30)17(31)11-14/h8-9,11,15,18-20,22-23,37H,7,10,12-13,32H2,1-6H3,(H,33,34,35)/t15-,18+,19+,20-,22-,23+/m0/s1
InChIKeyDVOYBNJJNLIUGS-XDGUSUJASA-N
MW607.72 g/mol
LogP5.20
Rot. Bonds8

About tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate

tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate (PubChem CID 71515999) has the molecular formula C29H39F2N5O5S and a molecular weight of 607.72 g/mol. Its IUPAC name is tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate
PubChem CID71515999
Molecular FormulaC29H39F2N5O5S
Molecular Weight607.72 g/mol
Exact Mass607.26
IUPAC Nametert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate
SMILESCCCSc1nc(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)c(N)c(N(C(=O)OC(C)(C)C)[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1
InChIInChI=1S/C29H39F2N5O5S/c1-7-10-42-26-34-24(33-18-13-20(37)23-22(18)39-29(5,6)40-23)21(32)25(35-26)36(27(38)41-28(2,3)4)19-12-15(19)14-8-9-16(30)17(31)11-14/h8-9,11,15,18-20,22-23,37H,7,10,12-13,32H2,1-6H3,(H,33,34,35)/t15-,18+,19+,20-,22-,23+/m0/s1
InChIKeyDVOYBNJJNLIUGS-XDGUSUJASA-N
XLogP5.20
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate (CID 71515999) is tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate is CCCSc1nc(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)c(N)c(N(C(=O)OC(C)(C)C)[C@@H]2C[C@H]2c2ccc(F)c(F)c2)n1.
What is the InChIKey of tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate?
The InChIKey is DVOYBNJJNLIUGS-XDGUSUJASA-N. The full InChI is InChI=1S/C29H39F2N5O5S/c1-7-10-42-26-34-24(33-18-13-20(37)23-22(18)39-29(5,6)40-23)21(32)25(35-26)36(27(38)41-28(2,3)4)19-12-15(19)14-8-9-16(30)17(31)11-14/h8-9,11,15,18-20,22-23,37H,7,10,12-13,32H2,1-6H3,(H,33,34,35)/t15-,18+,19+,20-,22-,23+/m0/s1.
What are the key properties of tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate?
tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate has a molecular weight of 607.72 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(3aR,4S,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]carbamate is sourced from PubChem (CID 71515999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).