N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C24H28N8OS — CID 10254414

IUPACN-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N[C@@H]3CN4CCC3CC4)n2)cc1)C1CC1
InChIInChI=1S/C24H28N8OS/c33-23(16-1-2-16)26-17-3-5-18(6-4-17)34-24-29-21(13-22(30-24)28-20-7-10-25-31-20)27-19-14-32-11-8-15(19)9-12-32/h3-7,10,13,15-16,19H,1-2,8-9,11-12,14H2,(H,26,33)(H3,25,27,28,29,30,31)/t19-/m1/s1
InChIKeySOELNHQJFCTTQR-LJQANCHMSA-N
MW476.61 g/mol
LogP3.95
Rot. Bonds8

About N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 10254414) has the molecular formula C24H28N8OS and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID10254414
Molecular FormulaC24H28N8OS
Molecular Weight476.61 g/mol
Exact Mass476.21
IUPAC NameN-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N[C@@H]3CN4CCC3CC4)n2)cc1)C1CC1
InChIInChI=1S/C24H28N8OS/c33-23(16-1-2-16)26-17-3-5-18(6-4-17)34-24-29-21(13-22(30-24)28-20-7-10-25-31-20)27-19-14-32-11-8-15(19)9-12-32/h3-7,10,13,15-16,19H,1-2,8-9,11-12,14H2,(H,26,33)(H3,25,27,28,29,30,31)/t19-/m1/s1
InChIKeySOELNHQJFCTTQR-LJQANCHMSA-N
XLogP3.95
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 10254414) is N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is O=C(Nc1ccc(Sc2nc(Nc3ccn[nH]3)cc(N[C@@H]3CN4CCC3CC4)n2)cc1)C1CC1.
What is the InChIKey of N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is SOELNHQJFCTTQR-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N8OS/c33-23(16-1-2-16)26-17-3-5-18(6-4-17)34-24-29-21(13-22(30-24)28-20-7-10-25-31-20)27-19-14-32-11-8-15(19)9-12-32/h3-7,10,13,15-16,19H,1-2,8-9,11-12,14H2,(H,26,33)(H3,25,27,28,29,30,31)/t19-/m1/s1.
What are the key properties of N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 476.61 g/mol, XLogP of 3.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 10254414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).