N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide

C20H29ClN4O5S — CID 66575799

IUPACN-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide
SMILESCCCSc1nc(Cl)c(NC=O)c(N[C@@H]2C[C@H](OCCO)[C@H]3OC4(CCCC4)O[C@H]32)n1
InChIInChI=1S/C20H29ClN4O5S/c1-2-9-31-19-24-17(21)14(22-11-27)18(25-19)23-12-10-13(28-8-7-26)16-15(12)29-20(30-16)5-3-4-6-20/h11-13,15-16,26H,2-10H2,1H3,(H,22,27)(H,23,24,25)/t12-,13+,15+,16-/m1/s1
InChIKeyQSMODVUKEOPMBN-BFJAYTPKSA-N
MW473.00 g/mol
LogP2.82
Rot. Bonds10

About N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide

N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide (PubChem CID 66575799) has the molecular formula C20H29ClN4O5S and a molecular weight of 473.00 g/mol. Its IUPAC name is N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide.

Molecular Properties

Compound NameN-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide
PubChem CID66575799
Molecular FormulaC20H29ClN4O5S
Molecular Weight473.00 g/mol
Exact Mass472.15
IUPAC NameN-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide
SMILESCCCSc1nc(Cl)c(NC=O)c(N[C@@H]2C[C@H](OCCO)[C@H]3OC4(CCCC4)O[C@H]32)n1
InChIInChI=1S/C20H29ClN4O5S/c1-2-9-31-19-24-17(21)14(22-11-27)18(25-19)23-12-10-13(28-8-7-26)16-15(12)29-20(30-16)5-3-4-6-20/h11-13,15-16,26H,2-10H2,1H3,(H,22,27)(H,23,24,25)/t12-,13+,15+,16-/m1/s1
InChIKeyQSMODVUKEOPMBN-BFJAYTPKSA-N
XLogP2.82
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide?
The IUPAC name of N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide (CID 66575799) is N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide.
What is the SMILES notation for N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide?
The canonical SMILES for N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide is CCCSc1nc(Cl)c(NC=O)c(N[C@@H]2C[C@H](OCCO)[C@H]3OC4(CCCC4)O[C@H]32)n1.
What is the InChIKey of N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide?
The InChIKey is QSMODVUKEOPMBN-BFJAYTPKSA-N. The full InChI is InChI=1S/C20H29ClN4O5S/c1-2-9-31-19-24-17(21)14(22-11-27)18(25-19)23-12-10-13(28-8-7-26)16-15(12)29-20(30-16)5-3-4-6-20/h11-13,15-16,26H,2-10H2,1H3,(H,22,27)(H,23,24,25)/t12-,13+,15+,16-/m1/s1.
What are the key properties of N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide?
N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide has a molecular weight of 473.00 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-6-yl]amino]-6-chloro-2-propylsulfanylpyrimidin-5-yl]formamide is sourced from PubChem (CID 66575799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).