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

C23H29N7O4 — CID 44543083

IUPAC(2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NC(CO)CO)c4)[C@@H](C)C3)c12
InChIInChI=1S/C23H29N7O4/c1-14-9-24-20-19(14)21(26-13-25-20)29-6-7-30(15(2)10-29)23(34)28-17-5-3-4-16(8-17)22(33)27-18(11-31)12-32/h3-5,8-9,13,15,18,31-32H,6-7,10-12H2,1-2H3,(H,27,33)(H,28,34)(H,24,25,26)/t15-/m0/s1
InChIKeyKJFJUZUMQQERFW-HNNXBMFYSA-N
MW467.53 g/mol
LogP1.09
Rot. Bonds6

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

(2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 44543083) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID44543083
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Name(2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NC(CO)CO)c4)[C@@H](C)C3)c12
InChIInChI=1S/C23H29N7O4/c1-14-9-24-20-19(14)21(26-13-25-20)29-6-7-30(15(2)10-29)23(34)28-17-5-3-4-16(8-17)22(33)27-18(11-31)12-32/h3-5,8-9,13,15,18,31-32H,6-7,10-12H2,1-2H3,(H,27,33)(H,28,34)(H,24,25,26)/t15-/m0/s1
InChIKeyKJFJUZUMQQERFW-HNNXBMFYSA-N
XLogP1.09
TPSA146.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of (2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 44543083) is (2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)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-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)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(C(=O)NC(CO)CO)c4)[C@@H](C)C3)c12.
What is the InChIKey of (2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is KJFJUZUMQQERFW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29N7O4/c1-14-9-24-20-19(14)21(26-13-25-20)29-6-7-30(15(2)10-29)23(34)28-17-5-3-4-16(8-17)22(33)27-18(11-31)12-32/h3-5,8-9,13,15,18,31-32H,6-7,10-12H2,1-2H3,(H,27,33)(H,28,34)(H,24,25,26)/t15-/m0/s1.
What are the key properties of (2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
(2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 1.09, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 44543083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).