(2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C26H41N7O3 — CID 139463996

IUPAC(2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(N(C)C)ncn1)C(=O)O
InChIInChI=1S/C26H41N7O3/c1-19(36-4)17-33(14-6-5-9-21-11-10-20-8-7-13-27-25(20)30-21)15-12-22(26(34)35)31-23-16-24(32(2)3)29-18-28-23/h10-11,16,18-19,22H,5-9,12-15,17H2,1-4H3,(H,27,30)(H,34,35)(H,28,29,31)/t19-,22+/m1/s1
InChIKeySXCMGOMVKZUNMQ-KNQAVFIVSA-N
MW499.66 g/mol
LogP2.91
Rot. Bonds15

About (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463996) has the molecular formula C26H41N7O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139463996
Molecular FormulaC26H41N7O3
Molecular Weight499.66 g/mol
Exact Mass499.33
IUPAC Name(2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(N(C)C)ncn1)C(=O)O
InChIInChI=1S/C26H41N7O3/c1-19(36-4)17-33(14-6-5-9-21-11-10-20-8-7-13-27-25(20)30-21)15-12-22(26(34)35)31-23-16-24(32(2)3)29-18-28-23/h10-11,16,18-19,22H,5-9,12-15,17H2,1-4H3,(H,27,30)(H,34,35)(H,28,29,31)/t19-,22+/m1/s1
InChIKeySXCMGOMVKZUNMQ-KNQAVFIVSA-N
XLogP2.91
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid with MolForge

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Related Compounds

4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)amino]butanoic acid
CID 139464273
4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyridin-2-ylamino)butanoic acid
CID 139463466
4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinoxalin-2-ylamino)butanoic acid
CID 139463503
(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139463810
4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 139463613
4-[2-methoxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid
CID 139463673
(2S)-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139463469
(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 139463789
(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139464320
(2S)-4-[2-methylsulfonylethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid
CID 139463488
(2S)-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrimidin-4-ylamino)butanoic acid
CID 139463337
(2S)-4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoroquinazolin-4-yl)amino]butanoic acid
CID 139463893

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463996) is (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(N(C)C)ncn1)C(=O)O.
What is the InChIKey of (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is SXCMGOMVKZUNMQ-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H41N7O3/c1-19(36-4)17-33(14-6-5-9-21-11-10-20-8-7-13-27-25(20)30-21)15-12-22(26(34)35)31-23-16-24(32(2)3)29-18-28-23/h10-11,16,18-19,22H,5-9,12-15,17H2,1-4H3,(H,27,30)(H,34,35)(H,28,29,31)/t19-,22+/m1/s1.
What are the key properties of (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 499.66 g/mol, XLogP of 2.91, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).