2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol

C27H32N6O — CID 123683689

IUPAC2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol
SMILESCNCc1ccnc2c(C(C)CCNc3cc(-c4cncc(C(C)(C)O)c4)ncn3)cccc12
InChIInChI=1S/C27H32N6O/c1-18(22-6-5-7-23-19(14-28-4)9-11-31-26(22)23)8-10-30-25-13-24(32-17-33-25)20-12-21(16-29-15-20)27(2,3)34/h5-7,9,11-13,15-18,28,34H,8,10,14H2,1-4H3,(H,30,32,33)
InChIKeyRNDDSUZRRHKEOW-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.64
Rot. Bonds9

About 2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol

2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol (PubChem CID 123683689) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol
PubChem CID123683689
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol
SMILESCNCc1ccnc2c(C(C)CCNc3cc(-c4cncc(C(C)(C)O)c4)ncn3)cccc12
InChIInChI=1S/C27H32N6O/c1-18(22-6-5-7-23-19(14-28-4)9-11-31-26(22)23)8-10-30-25-13-24(32-17-33-25)20-12-21(16-29-15-20)27(2,3)34/h5-7,9,11-13,15-18,28,34H,8,10,14H2,1-4H3,(H,30,32,33)
InChIKeyRNDDSUZRRHKEOW-UHFFFAOYSA-N
XLogP4.64
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(R)-1-(7-((5-Fluoro-2-(trifluoromethyl)pyridin-4-yl)amino)-1,6-naphthyridin-2-yl)-1-(1-methylpiperidin-4-yl)ethanol
CID 162439673
Cdk5-IN-3
CID 156212722
2-{4-[(Pyridin-3-ylmethyl)-amino]-quinazolin-2-yl}-phenol
CID 935994
Cdk5-IN-2
CID 163196445
(1R)-1-[7-[(5-fluoro-2-pyrrolidin-1-yl-4-pyridinyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 166631779
(1R)-1-[7-[(2-ethyl-5-fluoro-4-pyridinyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 166632020
(1R)-1-[7-[(5-fluoro-2-propan-2-yl-4-pyridinyl)amino]-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 166632368
3-fluoro-4-[[2-[(1R)-1-hydroxy-1-(1-methylpiperidin-4-yl)ethyl]-1,6-naphthyridin-7-yl]amino]benzonitrile
CID 166635285
(1R)-1-[7-(5-ethyl-2-fluoroanilino)-1,6-naphthyridin-2-yl]-1-(1-methylpiperidin-4-yl)ethanol
CID 166636505
2-(4-(2-(piperidin-1-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)phenyl)propan-2-ol
CID 24784683
2-(4-(2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)phenyl)propan-2-ol
CID 52950142
(3-((2-(Pyridin-3-yl)quinazolin-4-yl)amino)phenyl)methanol
CID 9109771

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol (CID 123683689) is 2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol is CNCc1ccnc2c(C(C)CCNc3cc(-c4cncc(C(C)(C)O)c4)ncn3)cccc12.
What is the InChIKey of 2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol?
The InChIKey is RNDDSUZRRHKEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-18(22-6-5-7-23-19(14-28-4)9-11-31-26(22)23)8-10-30-25-13-24(32-17-33-25)20-12-21(16-29-15-20)27(2,3)34/h5-7,9,11-13,15-18,28,34H,8,10,14H2,1-4H3,(H,30,32,33).
What are the key properties of 2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol?
2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol has a molecular weight of 456.59 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[3-[4-(methylaminomethyl)quinolin-8-yl]butylamino]pyrimidin-4-yl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 123683689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).