N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide

C27H25N7O2 — CID 118705794

IUPACN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc4ccccc4n3)c2)n1
InChIInChI=1S/C27H25N7O2/c1-18(35)17-30-27-29-12-11-24(33-27)34-14-13-28-25(34)16-19-5-4-7-21(15-19)31-26(36)23-10-9-20-6-2-3-8-22(20)32-23/h2-15,18,35H,16-17H2,1H3,(H,31,36)(H,29,30,33)/t18-/m0/s1
InChIKeyVHHWLXJYLQDRDM-SFHVURJKSA-N
MW479.54 g/mol
LogP3.85
Rot. Bonds8

About N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide

N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide (PubChem CID 118705794) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide
PubChem CID118705794
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC NameN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc4ccccc4n3)c2)n1
InChIInChI=1S/C27H25N7O2/c1-18(35)17-30-27-29-12-11-24(33-27)34-14-13-28-25(34)16-19-5-4-7-21(15-19)31-26(36)23-10-9-20-6-2-3-8-22(20)32-23/h2-15,18,35H,16-17H2,1H3,(H,31,36)(H,29,30,33)/t18-/m0/s1
InChIKeyVHHWLXJYLQDRDM-SFHVURJKSA-N
XLogP3.85
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide?
The IUPAC name of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide (CID 118705794) is N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide?
The canonical SMILES for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide is C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccc4ccccc4n3)c2)n1.
What is the InChIKey of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide?
The InChIKey is VHHWLXJYLQDRDM-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-18(35)17-30-27-29-12-11-24(33-27)34-14-13-28-25(34)16-19-5-4-7-21(15-19)31-26(36)23-10-9-20-6-2-3-8-22(20)32-23/h2-15,18,35H,16-17H2,1H3,(H,31,36)(H,29,30,33)/t18-/m0/s1.
What are the key properties of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide?
N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 118705794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).