(2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

C27H29N7O2 — CID 68909746

IUPAC(2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESC[C@H](O)C(=O)N1CC2CC1CN2c1nc(-c2ccnc(N[C@@H](C)c3ccccc3)c2)cc2nccn12
InChIInChI=1S/C27H29N7O2/c1-17(19-6-4-3-5-7-19)30-24-12-20(8-9-28-24)23-14-25-29-10-11-32(25)27(31-23)34-16-21-13-22(34)15-33(21)26(36)18(2)35/h3-12,14,17-18,21-22,35H,13,15-16H2,1-2H3,(H,28,30)/t17-,18-,21?,22?/m0/s1
InChIKeyVPMHCQXCXRIPCW-HTAFUYNTSA-N
MW483.58 g/mol
LogP3.13
Rot. Bonds6

About (2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one

(2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (PubChem CID 68909746) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
PubChem CID68909746
Molecular FormulaC27H29N7O2
Molecular Weight483.58 g/mol
Exact Mass483.24
IUPAC Name(2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
SMILESC[C@H](O)C(=O)N1CC2CC1CN2c1nc(-c2ccnc(N[C@@H](C)c3ccccc3)c2)cc2nccn12
InChIInChI=1S/C27H29N7O2/c1-17(19-6-4-3-5-7-19)30-24-12-20(8-9-28-24)23-14-25-29-10-11-32(25)27(31-23)34-16-21-13-22(34)15-33(21)26(36)18(2)35/h3-12,14,17-18,21-22,35H,13,15-16H2,1-2H3,(H,28,30)/t17-,18-,21?,22?/m0/s1
InChIKeyVPMHCQXCXRIPCW-HTAFUYNTSA-N
XLogP3.13
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one (CID 68909746) is (2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is C[C@H](O)C(=O)N1CC2CC1CN2c1nc(-c2ccnc(N[C@@H](C)c3ccccc3)c2)cc2nccn12.
What is the InChIKey of (2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
The InChIKey is VPMHCQXCXRIPCW-HTAFUYNTSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-17(19-6-4-3-5-7-19)30-24-12-20(8-9-28-24)23-14-25-29-10-11-32(25)27(31-23)34-16-21-13-22(34)15-33(21)26(36)18(2)35/h3-12,14,17-18,21-22,35H,13,15-16H2,1-2H3,(H,28,30)/t17-,18-,21?,22?/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one?
(2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one has a molecular weight of 483.58 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]imidazo[1,2-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one is sourced from PubChem (CID 68909746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).