(2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide

C30H36N6O2 — CID 131632970

IUPAC(2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(N)=O
InChIInChI=1S/C30H36N6O2/c1-19(2)16-26(29(32)37)35-21-10-12-22(13-11-21)36-17-25(27-28(31)33-18-34-30(27)36)20-8-14-24(15-9-20)38-23-6-4-3-5-7-23/h3-9,14-15,17-19,21-22,26,35H,10-13,16H2,1-2H3,(H2,32,37)(H2,31,33,34)/t21?,22?,26-/m0/s1
InChIKeyHHDXSZQPSZPOBP-LUFKIMSYSA-N
MW512.66 g/mol
LogP5.45
Rot. Bonds9

About (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide

(2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide (PubChem CID 131632970) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide
PubChem CID131632970
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name(2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(N)=O
InChIInChI=1S/C30H36N6O2/c1-19(2)16-26(29(32)37)35-21-10-12-22(13-11-21)36-17-25(27-28(31)33-18-34-30(27)36)20-8-14-24(15-9-20)38-23-6-4-3-5-7-23/h3-9,14-15,17-19,21-22,26,35H,10-13,16H2,1-2H3,(H2,32,37)(H2,31,33,34)/t21?,22?,26-/m0/s1
InChIKeyHHDXSZQPSZPOBP-LUFKIMSYSA-N
XLogP5.45
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide (CID 131632970) is (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC1CCC(n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(N)=O.
What is the InChIKey of (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide?
The InChIKey is HHDXSZQPSZPOBP-LUFKIMSYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-19(2)16-26(29(32)37)35-21-10-12-22(13-11-21)36-17-25(27-28(31)33-18-34-30(27)36)20-8-14-24(15-9-20)38-23-6-4-3-5-7-23/h3-9,14-15,17-19,21-22,26,35H,10-13,16H2,1-2H3,(H2,32,37)(H2,31,33,34)/t21?,22?,26-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide?
(2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide has a molecular weight of 512.66 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methylpentanamide is sourced from PubChem (CID 131632970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).