4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide

C19H23BrN6O2 — CID 163946759

IUPAC4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)NC2C=CC(Br)=CC2)C1
InChIInChI=1S/C19H23BrN6O2/c1-2-15(27)26-9-3-4-14(10-26)24-18-16(17(21)22-11-23-18)19(28)25-13-7-5-12(20)6-8-13/h2,5-7,11,13-14H,1,3-4,8-10H2,(H,25,28)(H3,21,22,23,24)/t13?,14-/m1/s1
InChIKeyRVTYRCYKWWCKQH-ARLHGKGLSA-N
MW447.34 g/mol
LogP1.98
Rot. Bonds5

About 4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide

4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide (PubChem CID 163946759) has the molecular formula C19H23BrN6O2 and a molecular weight of 447.34 g/mol. Its IUPAC name is 4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide
PubChem CID163946759
Molecular FormulaC19H23BrN6O2
Molecular Weight447.34 g/mol
Exact Mass446.11
IUPAC Name4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)NC2C=CC(Br)=CC2)C1
InChIInChI=1S/C19H23BrN6O2/c1-2-15(27)26-9-3-4-14(10-26)24-18-16(17(21)22-11-23-18)19(28)25-13-7-5-12(20)6-8-13/h2,5-7,11,13-14H,1,3-4,8-10H2,(H,25,28)(H3,21,22,23,24)/t13?,14-/m1/s1
InChIKeyRVTYRCYKWWCKQH-ARLHGKGLSA-N
XLogP1.98
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(3,4-dimethoxyphenyl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 152628745
[[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidin-5-yl]-(4-phenoxyphenyl)methylidene]azanium
CID 143651368
4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 145010942
1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 139514640
1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 123219802
N-[4-amino-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-5-yl]-N-(4-fluorophenyl)formamide
CID 141486974
1-[3-[[6-amino-5-[3-chloro-4-(thiophen-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130203317
1-[(3R)-3-[[6-amino-5-[3-chloro-4-(1H-imidazol-2-ylmethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 166697912
N-[6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]acetamide
CID 175800552
N-[[4-[4-amino-6-[(1-prop-2-enoylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-4-ethoxy-3-(trifluoromethyl)benzamide
CID 163686656
1-[(3S)-3-[[6-amino-5-[3-chloro-4-[(3-fluorophenyl)methoxy]benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 130203319
1-[(3R)-3-[[5-(2-methylpropyl)-7H-cyclopenta[d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 147772732

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide (CID 163946759) is 4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)NC2C=CC(Br)=CC2)C1.
What is the InChIKey of 4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is RVTYRCYKWWCKQH-ARLHGKGLSA-N. The full InChI is InChI=1S/C19H23BrN6O2/c1-2-15(27)26-9-3-4-14(10-26)24-18-16(17(21)22-11-23-18)19(28)25-13-7-5-12(20)6-8-13/h2,5-7,11,13-14H,1,3-4,8-10H2,(H,25,28)(H3,21,22,23,24)/t13?,14-/m1/s1.
What are the key properties of 4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide?
4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 447.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-bromocyclohexa-2,4-dien-1-yl)-6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163946759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).