1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one

C18H22ClN7O3 — CID 126688691

IUPAC1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one
SMILESCn1cc(Nc2ncc(Cl)c(N[C@@H]3COC4C3OC[C@@H]4N3CCCC3=O)n2)cn1
InChIInChI=1S/C18H22ClN7O3/c1-25-7-10(5-21-25)22-18-20-6-11(19)17(24-18)23-12-8-28-16-13(9-29-15(12)16)26-4-2-3-14(26)27/h5-7,12-13,15-16H,2-4,8-9H2,1H3,(H2,20,22,23,24)/t12-,13+,15?,16?/m1/s1
InChIKeyAQPVLSZHUYSWFS-SQHUISNBSA-N
MW419.87 g/mol
LogP1.18
Rot. Bonds5

About 1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one

1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one (PubChem CID 126688691) has the molecular formula C18H22ClN7O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is 1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one
PubChem CID126688691
Molecular FormulaC18H22ClN7O3
Molecular Weight419.87 g/mol
Exact Mass419.15
IUPAC Name1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one
SMILESCn1cc(Nc2ncc(Cl)c(N[C@@H]3COC4C3OC[C@@H]4N3CCCC3=O)n2)cn1
InChIInChI=1S/C18H22ClN7O3/c1-25-7-10(5-21-25)22-18-20-6-11(19)17(24-18)23-12-8-28-16-13(9-29-15(12)16)26-4-2-3-14(26)27/h5-7,12-13,15-16H,2-4,8-9H2,1H3,(H2,20,22,23,24)/t12-,13+,15?,16?/m1/s1
InChIKeyAQPVLSZHUYSWFS-SQHUISNBSA-N
XLogP1.18
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one (CID 126688691) is 1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one is Cn1cc(Nc2ncc(Cl)c(N[C@@H]3COC4C3OC[C@@H]4N3CCCC3=O)n2)cn1.
What is the InChIKey of 1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one?
The InChIKey is AQPVLSZHUYSWFS-SQHUISNBSA-N. The full InChI is InChI=1S/C18H22ClN7O3/c1-25-7-10(5-21-25)22-18-20-6-11(19)17(24-18)23-12-8-28-16-13(9-29-15(12)16)26-4-2-3-14(26)27/h5-7,12-13,15-16H,2-4,8-9H2,1H3,(H2,20,22,23,24)/t12-,13+,15?,16?/m1/s1.
What are the key properties of 1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one?
1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one has a molecular weight of 419.87 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,6S)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]pyrrolidin-2-one is sourced from PubChem (CID 126688691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).