(2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C24H32N8O2 — CID 25188614

IUPAC(2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(NC(=O)CCN(C)C)c4)[C@@H](C)C3)c12
InChIInChI=1S/C24H32N8O2/c1-16-13-25-22-21(16)23(27-15-26-22)31-10-11-32(17(2)14-31)24(34)29-19-7-5-6-18(12-19)28-20(33)8-9-30(3)4/h5-7,12-13,15,17H,8-11,14H2,1-4H3,(H,28,33)(H,29,34)(H,25,26,27)/t17-/m0/s1
InChIKeyNSPZHRILHUITNV-KRWDZBQOSA-N
MW464.57 g/mol
LogP2.90
Rot. Bonds6

About (2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

(2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 25188614) has the molecular formula C24H32N8O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID25188614
Molecular FormulaC24H32N8O2
Molecular Weight464.57 g/mol
Exact Mass464.26
IUPAC Name(2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(NC(=O)CCN(C)C)c4)[C@@H](C)C3)c12
InChIInChI=1S/C24H32N8O2/c1-16-13-25-22-21(16)23(27-15-26-22)31-10-11-32(17(2)14-31)24(34)29-19-7-5-6-18(12-19)28-20(33)8-9-30(3)4/h5-7,12-13,15,17H,8-11,14H2,1-4H3,(H,28,33)(H,29,34)(H,25,26,27)/t17-/m0/s1
InChIKeyNSPZHRILHUITNV-KRWDZBQOSA-N
XLogP2.90
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of (2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 25188614) is (2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(NC(=O)CCN(C)C)c4)[C@@H](C)C3)c12.
What is the InChIKey of (2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is NSPZHRILHUITNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H32N8O2/c1-16-13-25-22-21(16)23(27-15-26-22)31-10-11-32(17(2)14-31)24(34)29-19-7-5-6-18(12-19)28-20(33)8-9-30(3)4/h5-7,12-13,15,17H,8-11,14H2,1-4H3,(H,28,33)(H,29,34)(H,25,26,27)/t17-/m0/s1.
What are the key properties of (2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
(2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 25188614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).