propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C24H29N5O4 — CID 146343728

IUPACpropan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCC(C)OC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12
InChIInChI=1S/C24H29N5O4/c1-15(2)33-23(30)19-11-25-21-20(19)22(27-14-26-21)28-18-10-9-16(3)29(12-18)24(31)32-13-17-7-5-4-6-8-17/h4-8,11,14-16,18H,9-10,12-13H2,1-3H3,(H2,25,26,27,28)/t16-,18+/m0/s1
InChIKeyNHFDYPOWEUYBDP-FUHWJXTLSA-N
MW451.53 g/mol
LogP4.12
Rot. Bonds6

About propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 146343728) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID146343728
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Namepropan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCC(C)OC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12
InChIInChI=1S/C24H29N5O4/c1-15(2)33-23(30)19-11-25-21-20(19)22(27-14-26-21)28-18-10-9-16(3)29(12-18)24(31)32-13-17-7-5-4-6-8-17/h4-8,11,14-16,18H,9-10,12-13H2,1-3H3,(H2,25,26,27,28)/t16-,18+/m0/s1
InChIKeyNHFDYPOWEUYBDP-FUHWJXTLSA-N
XLogP4.12
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 146343728) is propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CC(C)OC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12.
What is the InChIKey of propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is NHFDYPOWEUYBDP-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-15(2)33-23(30)19-11-25-21-20(19)22(27-14-26-21)28-18-10-9-16(3)29(12-18)24(31)32-13-17-7-5-4-6-8-17/h4-8,11,14-16,18H,9-10,12-13H2,1-3H3,(H2,25,26,27,28)/t16-,18+/m0/s1.
What are the key properties of propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 146343728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).