4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

C23H23N5O — CID 56874642

IUPAC4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc3c(c(N[C@@H]4C[C@H]4c4ccccc4)n2)CCNC3)cc1
InChIInChI=1S/C23H23N5O/c24-21(29)15-6-8-16(9-7-15)22-27-20-13-25-11-10-17(20)23(28-22)26-19-12-18(19)14-4-2-1-3-5-14/h1-9,18-19,25H,10-13H2,(H2,24,29)(H,26,27,28)/t18-,19+/m0/s1
InChIKeyBSOKIMSTTYOIRT-RBUKOAKNSA-N
MW385.47 g/mol
LogP2.86
Rot. Bonds5

About 4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide (PubChem CID 56874642) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
PubChem CID56874642
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc3c(c(N[C@@H]4C[C@H]4c4ccccc4)n2)CCNC3)cc1
InChIInChI=1S/C23H23N5O/c24-21(29)15-6-8-16(9-7-15)22-27-20-13-25-11-10-17(20)23(28-22)26-19-12-18(19)14-4-2-1-3-5-14/h1-9,18-19,25H,10-13H2,(H2,24,29)(H,26,27,28)/t18-,19+/m0/s1
InChIKeyBSOKIMSTTYOIRT-RBUKOAKNSA-N
XLogP2.86
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide?
The IUPAC name of 4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide (CID 56874642) is 4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide?
The canonical SMILES for 4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide is NC(=O)c1ccc(-c2nc3c(c(N[C@@H]4C[C@H]4c4ccccc4)n2)CCNC3)cc1.
What is the InChIKey of 4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide?
The InChIKey is BSOKIMSTTYOIRT-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H23N5O/c24-21(29)15-6-8-16(9-7-15)22-27-20-13-25-11-10-17(20)23(28-22)26-19-12-18(19)14-4-2-1-3-5-14/h1-9,18-19,25H,10-13H2,(H2,24,29)(H,26,27,28)/t18-,19+/m0/s1.
What are the key properties of 4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide?
4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide has a molecular weight of 385.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 56874642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).