(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

C27H34N6O2 — CID 139464240

IUPAC(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)Nc1ncnc2ccccc12
InChIInChI=1S/C27H34N6O2/c34-27(35)24(32-26-22-8-1-2-9-23(22)29-18-30-26)14-17-33(21-12-13-21)16-4-3-7-20-11-10-19-6-5-15-28-25(19)31-20/h1-2,8-11,18,21,24H,3-7,12-17H2,(H,28,31)(H,34,35)(H,29,30,32)/t24-/m0/s1
InChIKeyZSMGYPDQBQVUFI-DEOSSOPVSA-N
MW474.61 g/mol
LogP4.13
Rot. Bonds12

About (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (PubChem CID 139464240) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
PubChem CID139464240
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)Nc1ncnc2ccccc12
InChIInChI=1S/C27H34N6O2/c34-27(35)24(32-26-22-8-1-2-9-23(22)29-18-30-26)14-17-33(21-12-13-21)16-4-3-7-20-11-10-19-6-5-15-28-25(19)31-20/h1-2,8-11,18,21,24H,3-7,12-17H2,(H,28,31)(H,34,35)(H,29,30,32)/t24-/m0/s1
InChIKeyZSMGYPDQBQVUFI-DEOSSOPVSA-N
XLogP4.13
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 139464395
4-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463749
4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-2-ylamino)butanoic acid
CID 139464199
(2S)-4-[2,3-dihydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463628
4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;hydrochloride
CID 175474830
4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;phosphoric acid
CID 175474815
(2S)-4-[(1-cyanocyclopropyl)methyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139464137
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139464493
(2S)-4-[morpholin-3-ylmethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463884
4-[2-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 178061913
4-[2-(2-oxopyrrolidin-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 156690283
4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463648

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The IUPAC name of (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (CID 139464240) is (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)Nc1ncnc2ccccc12.
What is the InChIKey of (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The InChIKey is ZSMGYPDQBQVUFI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N6O2/c34-27(35)24(32-26-22-8-1-2-9-23(22)29-18-30-26)14-17-33(21-12-13-21)16-4-3-7-20-11-10-19-6-5-15-28-25(19)31-20/h1-2,8-11,18,21,24H,3-7,12-17H2,(H,28,31)(H,34,35)(H,29,30,32)/t24-/m0/s1.
What are the key properties of (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 474.61 g/mol, XLogP of 4.13, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 139464240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).