N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide

C23H29F3N6O2 — CID 118553813

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESC[C@H](N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1)C(F)(F)F
InChIInChI=1S/C23H29F3N6O2/c1-15(23(24,25)26)32-11-18(12-32)30-21-8-20(28-14-29-21)22(34)27-9-19(33)13-31-7-6-16-4-2-3-5-17(16)10-31/h2-5,8,14-15,18-19,33H,6-7,9-13H2,1H3,(H,27,34)(H,28,29,30)/t15-,19-/m0/s1
InChIKeyZFNMNWXBLZCLAM-KXBFYZLASA-N
MW478.52 g/mol
LogP1.67
Rot. Bonds8

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide (PubChem CID 118553813) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide
PubChem CID118553813
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide
SMILESC[C@H](N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1)C(F)(F)F
InChIInChI=1S/C23H29F3N6O2/c1-15(23(24,25)26)32-11-18(12-32)30-21-8-20(28-14-29-21)22(34)27-9-19(33)13-31-7-6-16-4-2-3-5-17(16)10-31/h2-5,8,14-15,18-19,33H,6-7,9-13H2,1H3,(H,27,34)(H,28,29,30)/t15-,19-/m0/s1
InChIKeyZFNMNWXBLZCLAM-KXBFYZLASA-N
XLogP1.67
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide (CID 118553813) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide is C[C@H](N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1)C(F)(F)F.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide?
The InChIKey is ZFNMNWXBLZCLAM-KXBFYZLASA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-15(23(24,25)26)32-11-18(12-32)30-21-8-20(28-14-29-21)22(34)27-9-19(33)13-31-7-6-16-4-2-3-5-17(16)10-31/h2-5,8,14-15,18-19,33H,6-7,9-13H2,1H3,(H,27,34)(H,28,29,30)/t15-,19-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]azetidin-3-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 118553813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).