N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide

C26H28FN9O3 — CID 90357013

IUPACN-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide
SMILESN#CC1OCCCCN1c1ncccc1-c1nc(Nc2ccc(NC(=O)CN3CCOCC3)nc2)ncc1F
InChIInChI=1S/C26H28FN9O3/c27-20-16-31-26(32-18-5-6-21(30-15-18)33-22(37)17-35-9-12-38-13-10-35)34-24(20)19-4-3-7-29-25(19)36-8-1-2-11-39-23(36)14-28/h3-7,15-16,23H,1-2,8-13,17H2,(H,30,33,37)(H,31,32,34)
InChIKeyWBAQGRPAHLALCW-UHFFFAOYSA-N
MW533.57 g/mol
LogP2.55
Rot. Bonds7

About N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide

N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide (PubChem CID 90357013) has the molecular formula C26H28FN9O3 and a molecular weight of 533.57 g/mol. Its IUPAC name is N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide
PubChem CID90357013
Molecular FormulaC26H28FN9O3
Molecular Weight533.57 g/mol
Exact Mass533.23
IUPAC NameN-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide
SMILESN#CC1OCCCCN1c1ncccc1-c1nc(Nc2ccc(NC(=O)CN3CCOCC3)nc2)ncc1F
InChIInChI=1S/C26H28FN9O3/c27-20-16-31-26(32-18-5-6-21(30-15-18)33-22(37)17-35-9-12-38-13-10-35)34-24(20)19-4-3-7-29-25(19)36-8-1-2-11-39-23(36)14-28/h3-7,15-16,23H,1-2,8-13,17H2,(H,30,33,37)(H,31,32,34)
InChIKeyWBAQGRPAHLALCW-UHFFFAOYSA-N
XLogP2.55
TPSA141.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(cyclohexylmethyl)-6-(2-methoxypyrimidin-5-yl)-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45273827
3-amino-N-[3-(4-aminopiperidin-1-yl)pyridin-2-yl]-6-[6-morpholin-4-yl-3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide
CID 118873224
2-morpholino-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 24783656
1-[4-(4,6-Dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-3-ylurea
CID 44513885
6-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)anilino]-1H-pyridin-2-one
CID 44814563
6-(4-fluorophenyl)-4-(pyridin-3-ylmethyl)-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45268626
6-(4-fluorophenyl)-4-(pyridin-2-ylmethyl)-2-((tetrahydro-2H-pyran-4-yl)methylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45269469
6-(2-methoxypyrimidin-5-yl)-2-(2-morpholinoethylamino)-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45272901
1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrazin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]urea
CID 59239188
1-(2-fluoroethyl)-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 59239521
1-[6-[6-Amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3-phenylimidazolidin-2-one
CID 59507806
1-ethyl-3-[4-[7-(5-fluoropyrimidin-2-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67178880

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide (CID 90357013) is N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide is N#CC1OCCCCN1c1ncccc1-c1nc(Nc2ccc(NC(=O)CN3CCOCC3)nc2)ncc1F.
What is the InChIKey of N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide?
The InChIKey is WBAQGRPAHLALCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN9O3/c27-20-16-31-26(32-18-5-6-21(30-15-18)33-22(37)17-35-9-12-38-13-10-35)34-24(20)19-4-3-7-29-25(19)36-8-1-2-11-39-23(36)14-28/h3-7,15-16,23H,1-2,8-13,17H2,(H,30,33,37)(H,31,32,34).
What are the key properties of N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide?
N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide has a molecular weight of 533.57 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-(2-cyano-1,3-oxazepan-3-yl)-3-pyridinyl]-5-fluoropyrimidin-2-yl]amino]-2-pyridinyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 90357013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).