N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C22H25N5 — CID 95892113

IUPACN-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESC[C@@H](Nc1ncnc2c1CCN(Cc1cccnc1)CC2)c1ccccc1
InChIInChI=1S/C22H25N5/c1-17(19-7-3-2-4-8-19)26-22-20-9-12-27(13-10-21(20)24-16-25-22)15-18-6-5-11-23-14-18/h2-8,11,14,16-17H,9-10,12-13,15H2,1H3,(H,24,25,26)/t17-/m1/s1
InChIKeyWORDQRFAXWAXQP-QGZVFWFLSA-N
MW359.48 g/mol
LogP3.65
Rot. Bonds5

About N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 95892113) has the molecular formula C22H25N5 and a molecular weight of 359.48 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID95892113
Molecular FormulaC22H25N5
Molecular Weight359.48 g/mol
Exact Mass359.21
IUPAC NameN-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESC[C@@H](Nc1ncnc2c1CCN(Cc1cccnc1)CC2)c1ccccc1
InChIInChI=1S/C22H25N5/c1-17(19-7-3-2-4-8-19)26-22-20-9-12-27(13-10-21(20)24-16-25-22)15-18-6-5-11-23-14-18/h2-8,11,14,16-17H,9-10,12-13,15H2,1H3,(H,24,25,26)/t17-/m1/s1
InChIKeyWORDQRFAXWAXQP-QGZVFWFLSA-N
XLogP3.65
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-pyridin-3-ylethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 94878018
N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 56900440
7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381378
1-[4-[[(1S)-1-cyclopropylethyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-pyridin-3-ylethanone
CID 95862307
1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 95718209
N-propan-2-yl-5-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]pyrimidin-2-amine
CID 77096467
1-[(2S)-butan-2-yl]-4-(pyridin-3-ylmethyl)piperazine
CID 786336
4-(4-fluorophenyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155840645
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
6-benzyl-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 59447643
1-[4-[[(1R)-1-phenylethyl]amino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95713430
N-(1-phenylethyl)-6-[4-(pyrrolidin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 174456325

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 95892113) is N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is C[C@@H](Nc1ncnc2c1CCN(Cc1cccnc1)CC2)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is WORDQRFAXWAXQP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25N5/c1-17(19-7-3-2-4-8-19)26-22-20-9-12-27(13-10-21(20)24-16-25-22)15-18-6-5-11-23-14-18/h2-8,11,14,16-17H,9-10,12-13,15H2,1H3,(H,24,25,26)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 359.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 95892113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).